vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.02.20 05:54:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32 0.75 0.77
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.505 0.479 0.520- 2 2.02 30 2.06 29 2.09 32 2.11
2 0.375 0.458 0.548- 4 0.97 1 2.02
3 0.266 0.496 0.415- 31 1.02
4 0.343 0.492 0.504- 2 0.97
5 0.404 0.546 0.688- 33 1.10
6 0.444 0.446 0.738- 33 1.11
7 0.483 0.552 0.776- 33 1.11
8 0.643 0.506 0.743- 34 1.11
9 0.669 0.474 0.632- 34 1.10
10 0.606 0.400 0.701- 34 1.11
11 0.675 0.352 0.468- 35 1.11
12 0.624 0.273 0.398- 35 1.10
13 0.631 0.386 0.364- 35 1.10
14 0.476 0.233 0.430- 36 1.10
15 0.415 0.298 0.507- 36 1.10
16 0.513 0.240 0.542- 36 1.11
17 0.381 0.542 0.264- 37 1.10
18 0.353 0.433 0.302- 37 1.10
19 0.269 0.504 0.255- 37 1.11
20 0.220 0.642 0.359- 38 1.11
21 0.335 0.673 0.364- 38 1.10
22 0.277 0.647 0.464- 38 1.10
23 0.665 0.660 0.483- 39 1.08
24 0.670 0.516 0.472-
25 0.684 0.621 0.374- 39 1.09
26 0.568 0.703 0.323- 40 1.10
27 0.544 0.741 0.431- 40 1.10
28 0.477 0.656 0.382- 40 1.05
29 0.536 0.515 0.651- 34 1.45 33 1.46 1 2.09
30 0.532 0.358 0.460- 36 1.45 35 1.46 1 2.06
31 0.314 0.536 0.388- 3 1.02 38 1.46 37 1.47
32 0.584 0.558 0.435- 39 1.21 1 2.11
33 0.464 0.514 0.716- 5 1.10 7 1.11 6 1.11 29 1.46
34 0.616 0.471 0.683- 9 1.10 8 1.11 10 1.11 29 1.45
35 0.619 0.342 0.421- 12 1.10 13 1.10 11 1.11 30 1.46
36 0.482 0.279 0.487- 15 1.10 14 1.10 16 1.11 30 1.45
37 0.329 0.503 0.297- 17 1.10 18 1.10 19 1.11 31 1.47
38 0.284 0.629 0.393- 21 1.10 22 1.10 20 1.11 31 1.46
39 0.643 0.614 0.433- 23 1.08 25 1.09 32 1.21
40 0.543 0.682 0.389- 28 1.05 26 1.10 27 1.10
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.504749620 0.478938150 0.519921120
0.374863360 0.457846540 0.548213190
0.266071290 0.496453760 0.415284340
0.342844320 0.492425730 0.503518630
0.403972400 0.546010150 0.688085600
0.443515540 0.446319370 0.737568650
0.483380640 0.551765420 0.776053130
0.642989220 0.505537340 0.742654190
0.668522190 0.473945610 0.631732970
0.606086250 0.400263230 0.701397190
0.675430360 0.351601050 0.468443240
0.623751960 0.272702930 0.397727370
0.630705150 0.385822510 0.363722980
0.475640650 0.232769930 0.430096850
0.414679650 0.297743420 0.507315660
0.512936190 0.240412120 0.541513710
0.381487870 0.541919410 0.264114940
0.353395290 0.433266030 0.301703010
0.269099940 0.504076130 0.254576670
0.219657930 0.642369290 0.359461930
0.334557840 0.672736580 0.363740080
0.277362250 0.647474120 0.464050790
0.664752420 0.660417520 0.483241050
0.670261510 0.516292850 0.472053190
0.683716160 0.620841660 0.373776840
0.567575000 0.702825410 0.323138960
0.544281800 0.741119950 0.431362680
0.477463090 0.656220770 0.381773430
0.536054290 0.514996920 0.650643230
0.531970210 0.358148820 0.460269960
0.313542640 0.536168750 0.387604430
0.583646730 0.558423620 0.434566200
0.463643820 0.514100520 0.715697470
0.616153820 0.471396310 0.683128020
0.619451770 0.341795620 0.421357650
0.482432260 0.279166600 0.486779090
0.329448840 0.502621260 0.297101850
0.283874630 0.629042070 0.393215630
0.642785390 0.613748670 0.433164440
0.542692900 0.681630100 0.388517420
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 90
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 1 26 4 8
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 118.71 16.00 1.00 14.00 12.01
Ionic Valenz
ZVAL = 14.00 6.00 1.00 5.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32 0.75 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 84.38 569.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50474962 0.47893815 0.51992112
0.37486336 0.45784654 0.54821319
0.26607129 0.49645376 0.41528434
0.34284432 0.49242573 0.50351863
0.40397240 0.54601015 0.68808560
0.44351554 0.44631937 0.73756865
0.48338064 0.55176542 0.77605313
0.64298922 0.50553734 0.74265419
0.66852219 0.47394561 0.63173297
0.60608625 0.40026323 0.70139719
0.67543036 0.35160105 0.46844324
0.62375196 0.27270293 0.39772737
0.63070515 0.38582251 0.36372298
0.47564065 0.23276993 0.43009685
0.41467965 0.29774342 0.50731566
0.51293619 0.24041212 0.54151371
0.38148787 0.54191941 0.26411494
0.35339529 0.43326603 0.30170301
0.26909994 0.50407613 0.25457667
0.21965793 0.64236929 0.35946193
0.33455784 0.67273658 0.36374008
0.27736225 0.64747412 0.46405079
0.66475242 0.66041752 0.48324105
0.67026151 0.51629285 0.47205319
0.68371616 0.62084166 0.37377684
0.56757500 0.70282541 0.32313896
0.54428180 0.74111995 0.43136268
0.47746309 0.65622077 0.38177343
0.53605429 0.51499692 0.65064323
0.53197021 0.35814882 0.46026996
0.31354264 0.53616875 0.38760443
0.58364673 0.55842362 0.43456620
0.46364382 0.51410052 0.71569747
0.61615382 0.47139631 0.68312802
0.61945177 0.34179562 0.42135765
0.48243226 0.27916660 0.48677909
0.32944884 0.50262126 0.29710185
0.28387463 0.62904207 0.39321563
0.64278539 0.61374867 0.43316444
0.54269290 0.68163010 0.38851742
position of ions in cartesian coordinates (Angst):
7.57124430 7.18407225 7.79881680
5.62295040 6.86769810 8.22319785
3.99106935 7.44680640 6.22926510
5.14266480 7.38638595 7.55277945
6.05958600 8.19015225 10.32128400
6.65273310 6.69479055 11.06352975
7.25070960 8.27648130 11.64079695
9.64483830 7.58306010 11.13981285
10.02783285 7.10918415 9.47599455
9.09129375 6.00394845 10.52095785
10.13145540 5.27401575 7.02664860
9.35627940 4.09054395 5.96591055
9.46057725 5.78733765 5.45584470
7.13460975 3.49154895 6.45145275
6.22019475 4.46615130 7.60973490
7.69404285 3.60618180 8.12270565
5.72231805 8.12879115 3.96172410
5.30092935 6.49899045 4.52554515
4.03649910 7.56114195 3.81865005
3.29486895 9.63553935 5.39192895
5.01836760 10.09104870 5.45610120
4.16043375 9.71211180 6.96076185
9.97128630 9.90626280 7.24861575
10.05392265 7.74439275 7.08079785
10.25574240 9.31262490 5.60665260
8.51362500 10.54238115 4.84708440
8.16422700 11.11679925 6.47044020
7.16194635 9.84331155 5.72660145
8.04081435 7.72495380 9.75964845
7.97955315 5.37223230 6.90404940
4.70313960 8.04253125 5.81406645
8.75470095 8.37635430 6.51849300
6.95465730 7.71150780 10.73546205
9.24230730 7.07094465 10.24692030
9.29177655 5.12693430 6.32036475
7.23648390 4.18749900 7.30168635
4.94173260 7.53931890 4.45652775
4.25811945 9.43563105 5.89823445
9.64178085 9.20623005 6.49746660
8.14039350 10.22445150 5.82776130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 826976. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5291. kBytes
fftplans : 141100. kBytes
grid : 471654. kBytes
one-center: 1244. kBytes
wavefun : 177687. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization 40.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2776
Maximum index for augmentation-charges 6565 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) : 0.6932418E+03 (-0.2724379E+04)
number of electron 98.0000000 magnetization 40.0000000
augmentation part 98.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10682.73078463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98520996
PAW double counting = 3648.20569344 -3696.66601681
entropy T*S EENTRO = -0.02863051
eigenvalues EBANDS = -766.29261416
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.24182067 eV
energy without entropy = 693.27045118 energy(sigma->0) = 693.25136417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6414361E+03 (-0.5974835E+03)
number of electron 98.0000000 magnetization 40.0000000
augmentation part 98.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10682.73078463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98520996
PAW double counting = 3648.20569344 -3696.66601681
entropy T*S EENTRO = -0.01072649
eigenvalues EBANDS = -1407.74658633
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.80575251 eV
energy without entropy = 51.81647901 energy(sigma->0) = 51.80932801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2112160E+03 (-0.2072623E+03)
number of electron 98.0000000 magnetization 40.0000000
augmentation part 98.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10682.73078463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98520996
PAW double counting = 3648.20569344 -3696.66601681
entropy T*S EENTRO = -0.01462441
eigenvalues EBANDS = -1618.95870543
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.41026450 eV
energy without entropy = -159.39564009 energy(sigma->0) = -159.40538970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1671123E+02 (-0.1645797E+02)
number of electron 98.0000000 magnetization 40.0000000
augmentation part 98.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10682.73078463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98520996
PAW double counting = 3648.20569344 -3696.66601681
entropy T*S EENTRO = -0.02429720
eigenvalues EBANDS = -1635.66026619
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.12149806 eV
energy without entropy = -176.09720086 energy(sigma->0) = -176.11339899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3529806E+00 (-0.3502079E+00)
number of electron 97.9999984 magnetization 30.8906063
augmentation part 11.1721392 magnetization 29.1947526
Broyden mixing:
rms(total) = 0.42585E+01 rms(broyden)= 0.42565E+01
rms(prec ) = 0.46080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10682.73078463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98520996
PAW double counting = 3648.20569344 -3696.66601681
entropy T*S EENTRO = -0.00878898
eigenvalues EBANDS = -1636.02875504
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.47447868 eV
energy without entropy = -176.46568971 energy(sigma->0) = -176.47154902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) : 0.1066718E+03 (-0.2685476E+02)
number of electron 97.9999989 magnetization 23.6685152
augmentation part 10.7540306 magnetization 21.3424280
Broyden mixing:
rms(total) = 0.20814E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.22351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10892.01971299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.64796236
PAW double counting = 5245.52018503 -5293.30069202
entropy T*S EENTRO = 0.02143243
eigenvalues EBANDS = -1423.44080889
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.80267069 eV
energy without entropy = -69.82410313 energy(sigma->0) = -69.80981484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5312211E+02 (-0.5292535E+01)
number of electron 97.9999990 magnetization 18.1047363
augmentation part 10.4611496 magnetization 15.8048138
Broyden mixing:
rms(total) = 0.13385E+01 rms(broyden)= 0.13382E+01
rms(prec ) = 0.14068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
1.0572 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -10999.84893989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 405.84882732
PAW double counting = 6593.45795188 -6643.53727613
entropy T*S EENTRO = 0.02154443
eigenvalues EBANDS = -1328.63585528
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92478429 eV
energy without entropy = -122.94632872 energy(sigma->0) = -122.93196576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1795273E+02 (-0.8005409E+00)
number of electron 97.9999990 magnetization 10.9484112
augmentation part 10.4323249 magnetization 8.7131446
Broyden mixing:
rms(total) = 0.84551E+00 rms(broyden)= 0.84543E+00
rms(prec ) = 0.88923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
1.7214 1.1029 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11040.23815854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 394.71393804
PAW double counting = 7470.04111344 -7521.68586252
entropy T*S EENTRO = 0.01381178
eigenvalues EBANDS = -1293.49132375
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.87751818 eV
energy without entropy = -140.89132996 energy(sigma->0) = -140.88212211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3421325E+02 (-0.1676197E+01)
number of electron 97.9999989 magnetization 7.9703413
augmentation part 10.4012982 magnetization 5.8546420
Broyden mixing:
rms(total) = 0.35991E+00 rms(broyden)= 0.35969E+00
rms(prec ) = 0.38087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
2.1517 1.3668 0.7765 0.6616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11079.71133208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.51635194
PAW double counting = 8375.46171130 -8428.25826118
entropy T*S EENTRO = 0.00864606
eigenvalues EBANDS = -1262.87684418
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.09076477 eV
energy without entropy = -175.09941083 energy(sigma->0) = -175.09364679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1221825E+02 (-0.6817860E+00)
number of electron 97.9999989 magnetization 6.1386766
augmentation part 10.3773905 magnetization 4.0732069
Broyden mixing:
rms(total) = 0.25147E+00 rms(broyden)= 0.25128E+00
rms(prec ) = 0.27254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
1.9533 1.9533 0.8379 0.8379 0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.19155073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.31234528
PAW double counting = 8506.78664216 -8559.42810009
entropy T*S EENTRO = 0.02009951
eigenvalues EBANDS = -1256.57741587
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.30901636 eV
energy without entropy = -187.32911587 energy(sigma->0) = -187.31571620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.5924759E+01 (-0.3023571E+00)
number of electron 97.9999989 magnetization 5.2655089
augmentation part 10.3668125 magnetization 3.7815299
Broyden mixing:
rms(total) = 0.26196E+00 rms(broyden)= 0.26159E+00
rms(prec ) = 0.27623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
1.9982 1.9982 0.8726 0.8726 0.6222 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11087.61288204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.63187291
PAW double counting = 8365.59958127 -8417.87076596
entropy T*S EENTRO = -0.04216841
eigenvalues EBANDS = -1260.70837615
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.23377502 eV
energy without entropy = -193.19160660 energy(sigma->0) = -193.21971888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2012425E+01 (-0.7399374E-01)
number of electron 97.9999990 magnetization 4.0362409
augmentation part 10.3374013 magnetization 3.9212327
Broyden mixing:
rms(total) = 0.64561E+00 rms(broyden)= 0.64462E+00
rms(prec ) = 0.67777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.4214 2.4214 1.0707 0.9272 0.7020 0.6185 0.2301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11088.26047686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.26477167
PAW double counting = 8349.53731451 -8401.73958564
entropy T*S EENTRO = 0.00369425
eigenvalues EBANDS = -1260.82088144
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.24620013 eV
energy without entropy = -195.24989438 energy(sigma->0) = -195.24743155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 382
total energy-change (2. order) :-0.2689716E+01 (-0.3281694E+00)
number of electron 97.9999989 magnetization 3.2587168
augmentation part 10.3692238 magnetization 1.7170840
Broyden mixing:
rms(total) = 0.24230E+00 rms(broyden)= 0.24061E+00
rms(prec ) = 0.25523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.6037 2.6037 1.3264 0.8322 0.8322 0.7031 0.6203 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11088.53141897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.69880257
PAW double counting = 8269.51218559 -8321.54079653
entropy T*S EENTRO = -0.03411755
eigenvalues EBANDS = -1260.80953428
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.93591579 eV
energy without entropy = -197.90179824 energy(sigma->0) = -197.92454327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1572781E+01 (-0.9348776E-01)
number of electron 97.9999989 magnetization 3.0354066
augmentation part 10.3740809 magnetization 1.1187481
Broyden mixing:
rms(total) = 0.15222E+00 rms(broyden)= 0.15137E+00
rms(prec ) = 0.16572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
2.7259 2.7259 1.4108 0.9282 0.7955 0.7955 0.7216 0.6272 0.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.66219194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.38988573
PAW double counting = 8263.42234612 -8315.36630426
entropy T*S EENTRO = 0.01430670
eigenvalues EBANDS = -1259.07570255
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.50869683 eV
energy without entropy = -199.52300353 energy(sigma->0) = -199.51346573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5268977E+00 (-0.2433869E-01)
number of electron 97.9999989 magnetization 2.9586485
augmentation part 10.3748580 magnetization 1.0454319
Broyden mixing:
rms(total) = 0.18210E+00 rms(broyden)= 0.18206E+00
rms(prec ) = 0.19380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.7292 2.7292 1.5493 1.1734 0.8552 0.8552 0.6859 0.6859 0.6151 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.23821739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.77746217
PAW double counting = 8248.43753340 -8300.31006699
entropy T*S EENTRO = 0.01101356
eigenvalues EBANDS = -1259.48228264
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.03559452 eV
energy without entropy = -200.04660808 energy(sigma->0) = -200.03926571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) : 0.1814128E+00 (-0.1301512E+00)
number of electron 97.9999989 magnetization 2.9743034
augmentation part 10.3731826 magnetization 1.0796751
Broyden mixing:
rms(total) = 0.23825E+00 rms(broyden)= 0.23825E+00
rms(prec ) = 0.25188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.7296 2.7296 1.5491 1.1730 0.8555 0.8555 0.6861 0.6861 0.6152 0.2803
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.20782564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.66448905
PAW double counting = 8242.93899699 -8294.76213567
entropy T*S EENTRO = 0.00579879
eigenvalues EBANDS = -1259.26246859
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.85418169 eV
energy without entropy = -199.85998048 energy(sigma->0) = -199.85611462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1332180E+03 (-0.1142838E+03)
number of electron 97.9999980 magnetization 2.9797452
augmentation part 10.0531058 magnetization 3.2406545
Broyden mixing:
rms(total) = 0.64065E+01 rms(broyden)= 0.62150E+01
rms(prec ) = 0.65494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
2.7774 2.7774 1.3791 1.3017 0.8847 0.8847 0.6701 0.6701 0.6158 0.2806
0.1589 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.24804561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.72024967
PAW double counting = 8243.59242567 -8295.44116250
entropy T*S EENTRO = 0.00585002
eigenvalues EBANDS = -1392.47049556
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.07221495 eV
energy without entropy = -333.07806497 energy(sigma->0) = -333.07416496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) : 0.1436167E+03 (-0.4148688E+03)
number of electron 97.9999987 magnetization 2.9770301
augmentation part 10.3042368 magnetization 2.7053712
Broyden mixing:
rms(total) = 0.15344E+01 rms(broyden)= 0.89365E+00
rms(prec ) = 0.95424E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9570
2.7574 2.7574 1.5175 1.1975 0.8825 0.8825 0.6771 0.6771 0.6166 0.2805
0.1587 0.0352 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.53415215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.70280967
PAW double counting = 8243.89274090 -8295.71706330
entropy T*S EENTRO = -0.02834460
eigenvalues EBANDS = -1254.54042806
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.45547417 eV
energy without entropy = -189.42712957 energy(sigma->0) = -189.44602597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.7630350E+01 (-0.2737550E+01)
number of electron 97.9999989 magnetization 3.0459642
augmentation part 10.3704039 magnetization 1.1612312
Broyden mixing:
rms(total) = 0.36457E+00 rms(broyden)= 0.26645E+00
rms(prec ) = 0.28605E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8983
2.7553 2.7553 1.5048 1.1980 0.8943 0.8943 0.6759 0.6759 0.6173 0.2806
0.1399 0.1399 0.0439 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11089.90683431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.75728268
PAW double counting = 8244.02701852 -8295.85003349
entropy T*S EENTRO = 0.00579952
eigenvalues EBANDS = -1258.88802038
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.08582408 eV
energy without entropy = -197.09162361 energy(sigma->0) = -197.08775726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2515482E+01 (-0.1935581E+00)
number of electron 97.9999989 magnetization 3.1106167
augmentation part 10.3714337 magnetization 1.2207273
Broyden mixing:
rms(total) = 0.29252E+00 rms(broyden)= 0.28819E+00
rms(prec ) = 0.30192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9305
2.7480 2.7480 1.3397 1.3397 0.7353 0.7353 0.8722 0.8722 0.6554 0.6554
0.6073 0.2809 0.3358 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11089.93586610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.85531994
PAW double counting = 8253.34487854 -8305.17996079
entropy T*S EENTRO = 0.00579799
eigenvalues EBANDS = -1259.46043924
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.60130629 eV
energy without entropy = -199.60710428 energy(sigma->0) = -199.60323895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2943090E+00 (-0.4984440E-01)
number of electron 97.9999989 magnetization 3.1030309
augmentation part 10.3704554 magnetization 1.2118155
Broyden mixing:
rms(total) = 0.31902E+00 rms(broyden)= 0.31886E+00
rms(prec ) = 0.33518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
2.7578 2.7578 1.3655 1.3655 0.5798 0.2810 0.9082 0.9082 0.6810 0.6810
0.5944 0.5944 0.4758 0.4758 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.11905102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.03220359
PAW double counting = 8254.18507091 -8306.01993082
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1259.16005132
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.30699731 eV
energy without entropy = -199.31279529 energy(sigma->0) = -199.30892997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2570537E-01 (-0.6025235E-02)
number of electron 97.9999989 magnetization 3.1350530
augmentation part 10.3705213 magnetization 1.2435789
Broyden mixing:
rms(total) = 0.31743E+00 rms(broyden)= 0.31743E+00
rms(prec ) = 0.33409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
2.8049 2.8049 1.3779 1.3779 0.8822 0.8822 0.6602 0.6602 0.6295 0.6295
0.5022 0.5022 0.2809 0.3791 0.3791 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.10239995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.02695377
PAW double counting = 8254.17577605 -8306.00776788
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1259.14861528
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.28129194 eV
energy without entropy = -199.28708992 energy(sigma->0) = -199.28322460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.2388253E+00 (-0.4154563E-02)
number of electron 97.9999989 magnetization 3.1114544
augmentation part 10.3696967 magnetization 1.2202387
Broyden mixing:
rms(total) = 0.33953E+00 rms(broyden)= 0.33953E+00
rms(prec ) = 0.35819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
2.8058 2.8058 0.9146 0.9146 1.3805 1.3805 0.8907 0.8907 0.6420 0.6420
0.6265 0.6265 0.2809 0.4105 0.4105 0.1552 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.10454623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.18543181
PAW double counting = 8251.42443644 -8303.24786159
entropy T*S EENTRO = 0.00579796
eigenvalues EBANDS = -1259.07468839
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.04246662 eV
energy without entropy = -199.04826459 energy(sigma->0) = -199.04439928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.9212949E-01 (-0.5049761E-03)
number of electron 97.9999989 magnetization 2.9659469
augmentation part 10.3700885 magnetization 1.0746458
Broyden mixing:
rms(total) = 0.33068E+00 rms(broyden)= 0.33068E+00
rms(prec ) = 0.34883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9558
2.8060 2.8060 1.8342 1.5198 1.0733 1.0733 1.2977 0.2809 0.9138 0.9138
0.6348 0.6348 0.6137 0.5113 0.5113 0.4058 0.2988 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.07007261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.11017636
PAW double counting = 8251.67522845 -8303.50365192
entropy T*S EENTRO = 0.00579797
eigenvalues EBANDS = -1259.12103774
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.13459611 eV
energy without entropy = -199.14039409 energy(sigma->0) = -199.13652877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.2933996E+00 (-0.1030746E-01)
number of electron 97.9999989 magnetization 2.3004270
augmentation part 10.3718262 magnetization 0.4083314
Broyden mixing:
rms(total) = 0.28461E+00 rms(broyden)= 0.28461E+00
rms(prec ) = 0.29851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0905
4.0748 2.8478 2.8478 1.5971 1.5971 1.4496 0.2809 0.9746 0.9746 0.9453
0.5815 0.5815 0.6990 0.6448 0.5817 0.3808 0.3597 0.3597 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.32773181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.89312737
PAW double counting = 8257.11572451 -8308.93968564
entropy T*S EENTRO = 0.00579804
eigenvalues EBANDS = -1258.94419157
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.42799572 eV
energy without entropy = -199.43379376 energy(sigma->0) = -199.42992840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1564767E+01 (-0.1656462E+00)
number of electron 97.9999989 magnetization 2.1889469
augmentation part 10.3818160 magnetization 0.2318803
Broyden mixing:
rms(total) = 0.10185E+00 rms(broyden)= 0.10179E+00
rms(prec ) = 0.10606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
4.3678 3.2927 2.5302 1.6839 1.6839 1.3368 1.0345 1.0345 0.2809 0.9356
0.5966 0.5966 0.6908 0.6908 0.6242 0.4477 0.4477 0.3191 0.3191 0.0306
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.58527089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.68384804
PAW double counting = 8264.36414824 -8316.15924497
entropy T*S EENTRO = 0.02490855
eigenvalues EBANDS = -1259.09011522
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.99276287 eV
energy without entropy = -201.01767142 energy(sigma->0) = -201.00106572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4298974E+00 (-0.7887027E-01)
number of electron 97.9999989 magnetization 2.1900673
augmentation part 10.3599411 magnetization 1.0752098
Broyden mixing:
rms(total) = 0.35158E+00 rms(broyden)= 0.35098E+00
rms(prec ) = 0.36096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
4.4780 3.3270 2.4772 1.6386 1.6386 1.4507 1.0027 1.0027 0.2809 0.9578
0.5953 0.5953 0.6926 0.6926 0.6234 0.4462 0.4462 0.3170 0.3170 0.0775
0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.46821718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.54269157
PAW double counting = 8262.31708147 -8314.10569699
entropy T*S EENTRO = -0.05457443
eigenvalues EBANDS = -1259.42290814
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.42266032 eV
energy without entropy = -201.36808589 energy(sigma->0) = -201.40446884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.2461341E-01 (-0.3445159E-02)
number of electron 97.9999989 magnetization 2.1627063
augmentation part 10.3606090 magnetization 1.0306129
Broyden mixing:
rms(total) = 0.34622E+00 rms(broyden)= 0.34620E+00
rms(prec ) = 0.35565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
4.4791 3.3369 2.4682 1.7038 1.7038 1.4340 0.9884 0.9884 0.9581 0.2809
0.6028 0.6028 0.6910 0.6910 0.6236 0.4473 0.4473 0.3152 0.3152 0.1048
0.0306 0.0184 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.47009308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.55537820
PAW double counting = 8262.30792054 -8314.09655801
entropy T*S EENTRO = -0.05416881
eigenvalues EBANDS = -1259.40948911
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.39804690 eV
energy without entropy = -201.34387809 energy(sigma->0) = -201.37999063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3260841E-02 (-0.7986867E-03)
number of electron 97.9999989 magnetization 2.2014138
augmentation part 10.3599314 magnetization 1.1233153
Broyden mixing:
rms(total) = 0.35535E+00 rms(broyden)= 0.35534E+00
rms(prec ) = 0.36507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
4.4467 3.3286 2.4793 1.7025 1.7025 1.4259 0.9894 0.9894 0.9576 0.6038
0.6038 0.6913 0.6913 0.6236 0.2809 0.4482 0.4482 0.3149 0.3149 0.1395
0.0524 0.0524 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.48376357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.55127338
PAW double counting = 8262.83997052 -8314.62605541
entropy T*S EENTRO = -0.05530821
eigenvalues EBANDS = -1259.39638782
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.40130774 eV
energy without entropy = -201.34599953 energy(sigma->0) = -201.38287167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.4958923E-01 (-0.2243537E-02)
number of electron 97.9999989 magnetization 2.2461836
augmentation part 10.3648150 magnetization 0.9644894
Broyden mixing:
rms(total) = 0.29935E+00 rms(broyden)= 0.29932E+00
rms(prec ) = 0.30673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
4.0798 3.3522 2.5127 1.6859 1.6859 1.4404 0.9817 0.9817 0.9313 0.2809
0.3630 0.5845 0.5845 0.6909 0.6909 0.6208 0.4761 0.4761 0.3435 0.3435
0.3122 0.3122 0.0847 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.46009442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.56631370
PAW double counting = 8261.87861421 -8313.66774533
entropy T*S EENTRO = -0.04893640
eigenvalues EBANDS = -1259.38883366
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.35171852 eV
energy without entropy = -201.30278212 energy(sigma->0) = -201.33540639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1275101E-01 (-0.4699584E-02)
number of electron 97.9999989 magnetization 2.3849619
augmentation part 10.3626896 magnetization 1.1278696
Broyden mixing:
rms(total) = 0.32023E+00 rms(broyden)= 0.32023E+00
rms(prec ) = 0.32909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
2.9022 3.0920 2.7277 1.6065 1.6065 1.5404 1.0179 0.9933 0.9933 0.6556
0.6556 0.2809 0.9312 0.5752 0.5752 0.6908 0.6908 0.6234 0.4542 0.4542
0.3241 0.3241 0.2568 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.48005847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.57141658
PAW double counting = 8259.97323170 -8311.76203048
entropy T*S EENTRO = -0.04996988
eigenvalues EBANDS = -1259.38602236
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.36446953 eV
energy without entropy = -201.31449966 energy(sigma->0) = -201.34781291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) : 0.2714671E+00 (-0.8799974E-01)
number of electron 97.9999989 magnetization 2.4557503
augmentation part 10.3781364 magnetization 0.5282661
Broyden mixing:
rms(total) = 0.14108E+00 rms(broyden)= 0.14010E+00
rms(prec ) = 0.14376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
3.2050 2.6929 1.9203 1.9203 1.5695 1.5695 1.4520 0.7954 0.7954 1.0691
1.0691 0.2809 0.9037 0.6012 0.6012 0.6960 0.6960 0.6287 0.4862 0.4862
0.3585 0.3378 0.3378 0.2518 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.62345101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.66276953
PAW double counting = 8258.55800918 -8310.35214842
entropy T*S EENTRO = 0.01901923
eigenvalues EBANDS = -1259.12616431
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.09300242 eV
energy without entropy = -201.11202165 energy(sigma->0) = -201.09934217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2080238E-01 (-0.3458285E-02)
number of electron 97.9999989 magnetization 2.6863485
augmentation part 10.3776152 magnetization 0.7415064
Broyden mixing:
rms(total) = 0.14948E+00 rms(broyden)= 0.14943E+00
rms(prec ) = 0.15308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
3.0286 3.0286 1.9745 1.9745 1.7875 1.7875 0.9368 0.9368 1.1628 1.0198
1.0198 0.2809 0.7042 0.7042 0.8353 0.7725 0.6585 0.6279 0.5344 0.5344
0.4679 0.4679 0.3309 0.3309 0.2529 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11090.68413859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.64957494
PAW double counting = 8256.49691918 -8308.28682610
entropy T*S EENTRO = 0.02290391
eigenvalues EBANDS = -1259.08120151
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.11380480 eV
energy without entropy = -201.13670871 energy(sigma->0) = -201.12143943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2982035E+00 (-0.3865191E-01)
number of electron 97.9999989 magnetization 2.7846957
augmentation part 10.3730191 magnetization 0.8981431
Broyden mixing:
rms(total) = 0.25138E+00 rms(broyden)= 0.25137E+00
rms(prec ) = 0.26011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
3.2867 3.2867 1.9810 1.9810 1.9199 1.9199 0.9700 0.9700 1.2158 0.2809
0.8015 0.8015 0.9462 0.9462 0.8339 0.5555 0.5555 0.6738 0.6738 0.6292
0.4948 0.4948 0.4131 0.3319 0.3319 0.2536 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11091.17494129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.81540513
PAW double counting = 8253.21911816 -8305.01215286
entropy T*S EENTRO = 0.00591916
eigenvalues EBANDS = -1258.43791293
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.81560126 eV
energy without entropy = -200.82152042 energy(sigma->0) = -200.81757431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.3262435E+00 (-0.2918913E-01)
number of electron 97.9999989 magnetization 2.8396083
augmentation part 10.3724118 magnetization 0.9533736
Broyden mixing:
rms(total) = 0.28903E+00 rms(broyden)= 0.28903E+00
rms(prec ) = 0.30084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
3.4223 3.4223 1.9885 1.9885 1.9992 1.9992 0.9766 0.9766 1.2545 0.8016
0.8016 0.9577 0.9577 0.2809 0.8800 0.5730 0.5730 0.6905 0.6399 0.6399
0.4974 0.4974 0.3689 0.3689 0.3335 0.3335 0.2528 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11091.66722771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.98559091
PAW double counting = 8251.19044640 -8302.98912141
entropy T*S EENTRO = 0.00579876
eigenvalues EBANDS = -1257.78380811
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.48935778 eV
energy without entropy = -200.49515655 energy(sigma->0) = -200.49129071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.1609807E+00 (-0.4869305E-02)
number of electron 97.9999989 magnetization 2.8784896
augmentation part 10.3722926 magnetization 0.9923085
Broyden mixing:
rms(total) = 0.30993E+00 rms(broyden)= 0.30993E+00
rms(prec ) = 0.32276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
3.4175 3.4175 1.9863 1.9863 1.9975 1.9975 0.9778 0.9778 1.2533 0.8048
0.8048 0.9575 0.9575 0.2809 0.8812 0.5733 0.5733 0.6904 0.6402 0.6402
0.4991 0.4991 0.3788 0.3788 0.3326 0.3326 0.2530 0.0833 0.0606 0.0010
0.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.01472952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08400504
PAW double counting = 8249.11984984 -8300.92834228
entropy T*S EENTRO = 0.00579840
eigenvalues EBANDS = -1257.36392193
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.32837707 eV
energy without entropy = -200.33417547 energy(sigma->0) = -200.33030987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.1151000E+00 (-0.1964206E-02)
number of electron 97.9999989 magnetization 2.8801748
augmentation part 10.3721477 magnetization 0.9941980
Broyden mixing:
rms(total) = 0.32433E+00 rms(broyden)= 0.32433E+00
rms(prec ) = 0.33789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
3.3972 3.3972 1.9068 1.9068 1.9983 1.9983 1.0330 1.0269 1.0269 1.2643
0.8545 0.8545 0.9543 0.9543 0.2809 0.8848 0.5953 0.5953 0.6843 0.6381
0.6381 0.5191 0.5191 0.4522 0.4522 0.4158 0.3316 0.3316 0.2533 0.0833
0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.18643912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.15601665
PAW double counting = 8247.42037313 -8299.23443993
entropy T*S EENTRO = 0.00579828
eigenvalues EBANDS = -1257.14354948
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.21327710 eV
energy without entropy = -200.21907537 energy(sigma->0) = -200.21520986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4156986E-02 (-0.6637876E-04)
number of electron 97.9999989 magnetization 2.9050732
augmentation part 10.3721912 magnetization 1.0190815
Broyden mixing:
rms(total) = 0.32478E+00 rms(broyden)= 0.32478E+00
rms(prec ) = 0.33843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9202
3.4134 3.4134 1.9103 1.9103 2.0023 2.0023 1.0096 1.0288 1.0288 1.2689
0.8539 0.8539 0.9554 0.9554 0.2809 0.8766 0.5980 0.5980 0.6812 0.6410
0.6410 0.5185 0.5185 0.4585 0.4585 0.4179 0.3316 0.3316 0.2533 0.0833
0.0010 0.0306 0.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.19000879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.15834678
PAW double counting = 8247.32825586 -8299.14252845
entropy T*S EENTRO = 0.00579827
eigenvalues EBANDS = -1257.13794716
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.20912011 eV
energy without entropy = -200.21491838 energy(sigma->0) = -200.21105287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.4596756E-01 (-0.2760727E-03)
number of electron 97.9999989 magnetization 2.8872342
augmentation part 10.3719690 magnetization 1.0012912
Broyden mixing:
rms(total) = 0.33383E+00 rms(broyden)= 0.33383E+00
rms(prec ) = 0.34795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
3.4013 3.4013 1.8905 1.8905 2.0067 2.0067 1.0119 1.0299 1.0299 1.2830
0.8680 0.8680 0.9524 0.9524 0.8696 0.2809 0.3669 0.6012 0.6012 0.6743
0.6515 0.6417 0.5299 0.5299 0.4727 0.4727 0.4217 0.3316 0.3316 0.0833
0.2534 0.0010 0.0306 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.28631554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.19284389
PAW double counting = 8246.57955501 -8298.39502513
entropy T*S EENTRO = 0.00579826
eigenvalues EBANDS = -1257.02897241
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.16315255 eV
energy without entropy = -200.16895080 energy(sigma->0) = -200.16508530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3278360E-01 (-0.1792226E-03)
number of electron 97.9999989 magnetization 2.7625203
augmentation part 10.3721349 magnetization 0.8765640
Broyden mixing:
rms(total) = 0.32753E+00 rms(broyden)= 0.32753E+00
rms(prec ) = 0.34130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9450
3.3719 3.3719 1.7898 1.7898 2.0548 2.0548 1.2681 1.2681 1.0382 1.0382
1.3533 0.9198 0.9198 0.9641 0.9641 0.2809 0.8513 0.6709 0.6709 0.5680
0.5680 0.6587 0.6587 0.6451 0.5243 0.5243 0.4769 0.4547 0.3317 0.3317
0.3253 0.2533 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.27488242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.17124990
PAW double counting = 8247.19315105 -8299.00863586
entropy T*S EENTRO = 0.00579827
eigenvalues EBANDS = -1257.05158047
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.19593615 eV
energy without entropy = -200.20173442 energy(sigma->0) = -200.19786891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8041402E-01 (-0.2488327E-02)
number of electron 97.9999989 magnetization 2.5837206
augmentation part 10.3742082 magnetization 0.6972818
Broyden mixing:
rms(total) = 0.29035E+00 rms(broyden)= 0.29035E+00
rms(prec ) = 0.30078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9629
3.4481 3.4481 2.1266 2.1266 2.0838 2.0838 1.2944 1.2944 1.0336 1.0336
1.2805 0.9704 0.9704 0.9669 0.9669 0.2809 0.7764 0.7764 0.8629 0.5752
0.5752 0.6793 0.6361 0.6361 0.5282 0.5282 0.4671 0.4671 0.4171 0.3317
0.3317 0.0833 0.2533 0.3003 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.59900187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.09806927
PAW double counting = 8248.86334398 -8300.68933061
entropy T*S EENTRO = 0.00579824
eigenvalues EBANDS = -1256.72419254
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.27635016 eV
energy without entropy = -200.28214840 energy(sigma->0) = -200.27828291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1732057E+00 (-0.6885694E-02)
number of electron 97.9999989 magnetization 2.5793494
augmentation part 10.3772755 magnetization 0.6925918
Broyden mixing:
rms(total) = 0.24084E+00 rms(broyden)= 0.24083E+00
rms(prec ) = 0.24686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9396
3.4341 3.4341 2.0021 2.0021 2.0665 2.0665 1.2985 1.2985 1.0342 1.0342
1.2950 0.9597 0.9597 0.9625 0.9625 0.2809 0.7899 0.7899 0.8626 0.3164
0.5776 0.5776 0.6777 0.6349 0.6349 0.5344 0.5344 0.4891 0.4891 0.4270
0.3317 0.3317 0.2533 0.3071 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.85677414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.96832758
PAW double counting = 8249.87400465 -8301.71387742
entropy T*S EENTRO = 0.00579993
eigenvalues EBANDS = -1256.49599987
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.44955589 eV
energy without entropy = -200.45535582 energy(sigma->0) = -200.45148920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.1207577E-01 (-0.9391424E-03)
number of electron 97.9999989 magnetization 2.5674053
augmentation part 10.3773279 magnetization 0.6808214
Broyden mixing:
rms(total) = 0.24408E+00 rms(broyden)= 0.24407E+00
rms(prec ) = 0.24986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
3.4204 3.4204 2.1286 2.1286 2.0563 2.0563 1.3136 1.3136 1.0403 1.0403
1.3037 0.9602 0.9602 0.9634 0.9634 0.2809 0.7752 0.7752 0.8474 0.3720
0.3720 0.5769 0.5769 0.6819 0.6329 0.6329 0.5340 0.5340 0.4958 0.4958
0.4282 0.3317 0.3317 0.0833 0.2533 0.3079 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.90014486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.97593362
PAW double counting = 8249.13262673 -8300.97708383
entropy T*S EENTRO = 0.00579996
eigenvalues EBANDS = -1256.44357511
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.43748012 eV
energy without entropy = -200.44328007 energy(sigma->0) = -200.43941344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.8354640E-02 (-0.1385900E-03)
number of electron 97.9999989 magnetization 2.5668687
augmentation part 10.3778076 magnetization 0.6803484
Broyden mixing:
rms(total) = 0.24228E+00 rms(broyden)= 0.24228E+00
rms(prec ) = 0.24777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
3.4240 3.4240 2.2264 1.8389 1.8389 2.0770 2.0770 1.1166 1.1166 1.0181
1.0181 1.2781 0.9803 0.9803 0.9647 0.9647 0.8276 0.8276 0.2809 0.8530
0.5769 0.5769 0.6820 0.6338 0.6338 0.5214 0.5214 0.4631 0.4631 0.4844
0.4844 0.4235 0.3317 0.3317 0.2533 0.3080 0.0833 0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.86982409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.96746032
PAW double counting = 8248.87279110 -8300.71696249
entropy T*S EENTRO = 0.00580068
eigenvalues EBANDS = -1256.47406365
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.44583476 eV
energy without entropy = -200.45163544 energy(sigma->0) = -200.44776832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2152086E-02 (-0.1681862E-04)
number of electron 97.9999989 magnetization 2.5689887
augmentation part 10.3777971 magnetization 0.6824944
Broyden mixing:
rms(total) = 0.24221E+00 rms(broyden)= 0.24221E+00
rms(prec ) = 0.24768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
3.4762 3.4762 2.5834 1.8741 1.8741 2.0702 2.0702 1.1103 1.1103 1.0190
1.0190 1.2985 0.9854 0.9854 0.9662 0.9662 0.8526 0.8526 0.2809 0.8561
0.5807 0.5807 0.6649 0.6649 0.6342 0.5124 0.5124 0.4528 0.4528 0.4584
0.4584 0.4061 0.3317 0.3317 0.3046 0.2533 0.0833 0.0306 0.0010 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.87006948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.96655641
PAW double counting = 8248.90022010 -8300.74424649
entropy T*S EENTRO = 0.00580075
eigenvalues EBANDS = -1256.47521151
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.44798684 eV
energy without entropy = -200.45378759 energy(sigma->0) = -200.44992043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1795150E-01 (-0.1321255E-03)
number of electron 97.9999989 magnetization 2.5726606
augmentation part 10.3774105 magnetization 0.6861152
Broyden mixing:
rms(total) = 0.24122E+00 rms(broyden)= 0.24122E+00
rms(prec ) = 0.24678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
3.4828 3.4828 3.0711 1.9623 1.9623 2.0659 2.0659 1.1135 1.1135 1.0191
1.0191 1.2867 1.0061 1.0061 0.9734 0.9734 0.8434 0.8434 0.2809 0.8560
0.5825 0.5825 0.6714 0.6426 0.6426 0.5169 0.5169 0.5153 0.5153 0.4733
0.4733 0.0833 0.4236 0.2531 0.2531 0.0010 0.0306 0.3317 0.3317 0.2533
0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.87563064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.95578846
PAW double counting = 8249.10087239 -8300.93995683
entropy T*S EENTRO = 0.00580132
eigenvalues EBANDS = -1256.48177642
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.46593834 eV
energy without entropy = -200.47173966 energy(sigma->0) = -200.46787211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1327274E-01 (-0.1507733E-03)
number of electron 97.9999989 magnetization 2.4995665
augmentation part 10.3770267 magnetization 0.6130182
Broyden mixing:
rms(total) = 0.24065E+00 rms(broyden)= 0.24065E+00
rms(prec ) = 0.24638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
3.9215 3.5222 3.5222 1.9463 1.9463 2.0424 2.0424 1.1372 1.1372 1.0197
1.0197 1.2242 1.0658 1.0658 0.9735 0.9735 0.2809 0.7871 0.7871 0.7039
0.7039 0.8690 0.5781 0.5781 0.6572 0.6572 0.6319 0.5339 0.5339 0.4889
0.4889 0.4563 0.4563 0.0833 0.3317 0.3317 0.3031 0.3031 0.2533 0.3109
0.0306 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.86120319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94730565
PAW double counting = 8249.11184409 -8300.94814932
entropy T*S EENTRO = 0.00580147
eigenvalues EBANDS = -1256.50377315
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.47921108 eV
energy without entropy = -200.48501255 energy(sigma->0) = -200.48114490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1532400E+00 (-0.3051668E-02)
number of electron 97.9999989 magnetization 2.4248292
augmentation part 10.3772350 magnetization 0.5380771
Broyden mixing:
rms(total) = 0.21510E+00 rms(broyden)= 0.21510E+00
rms(prec ) = 0.21992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0154
5.6978 3.4557 3.4557 1.9541 1.9541 2.0341 2.0341 1.1448 1.1448 1.2407
1.2407 1.0080 1.0080 0.9024 0.9024 1.0916 1.0021 1.0021 0.8487 0.8487
0.2809 0.8420 0.5845 0.5845 0.6804 0.6417 0.6417 0.5427 0.5427 0.5079
0.5079 0.4877 0.4877 0.0833 0.4340 0.0010 0.0306 0.3317 0.3317 0.2915
0.2915 0.3104 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.81407712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.85114212
PAW double counting = 8250.57421067 -8302.40822136
entropy T*S EENTRO = 0.00585047
eigenvalues EBANDS = -1256.61031922
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.63245106 eV
energy without entropy = -200.63830153 energy(sigma->0) = -200.63440122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1647368E+00 (-0.7367220E-02)
number of electron 97.9999989 magnetization 2.3977717
augmentation part 10.3769266 magnetization 0.5088482
Broyden mixing:
rms(total) = 0.18638E+00 rms(broyden)= 0.18638E+00
rms(prec ) = 0.19045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
6.9595 3.3926 3.3926 1.9614 1.9614 2.0233 2.0233 1.1448 1.1448 1.3923
1.3923 1.0034 1.0034 1.1143 0.9243 0.9243 0.9983 0.9983 0.9014 0.9014
0.2809 0.8245 0.5879 0.5879 0.6864 0.6353 0.6353 0.5491 0.5491 0.5350
0.5350 0.5023 0.5023 0.5084 0.4407 0.0833 0.3317 0.3317 0.2921 0.2921
0.0306 0.0010 0.2533 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.70418648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.75631476
PAW double counting = 8253.21363674 -8305.03806282
entropy T*S EENTRO = 0.00662389
eigenvalues EBANDS = -1256.80047729
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.79718783 eV
energy without entropy = -200.80381171 energy(sigma->0) = -200.79939579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.5194749E-01 (-0.1834802E-02)
number of electron 97.9999989 magnetization 2.3907061
augmentation part 10.3765355 magnetization 0.4978829
Broyden mixing:
rms(total) = 0.17515E+00 rms(broyden)= 0.17515E+00
rms(prec ) = 0.17902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
6.5551 2.8218 3.5335 3.0852 1.8270 1.8270 1.5699 1.5699 1.6220 1.1773
1.1773 0.9118 0.9118 0.3691 0.3691 0.9951 0.9050 0.9050 0.0891 0.6406
0.6406 0.0010 0.0363 0.2546 0.2546 0.6564 0.6564 0.5788 0.5788 0.3690
0.3690 0.5393 0.5393 0.2428 0.4658 0.4658 0.4849 0.4324 0.3563 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.68072820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73328760
PAW double counting = 8255.17834962 -8306.99906976
entropy T*S EENTRO = 0.00792103
eigenvalues EBANDS = -1256.85785897
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.84913531 eV
energy without entropy = -200.85705634 energy(sigma->0) = -200.85177566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1040686E-01 (-0.1568253E-03)
number of electron 97.9999989 magnetization 2.3825473
augmentation part 10.3764820 magnetization 0.4886740
Broyden mixing:
rms(total) = 0.17293E+00 rms(broyden)= 0.17293E+00
rms(prec ) = 0.17681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0637
5.3554 5.3554 3.6451 2.9143 1.7887 1.7887 1.7169 1.7169 1.8350 1.2680
1.2680 1.0440 0.9460 0.9460 0.8424 0.8424 0.2745 0.2745 0.0896 0.6899
0.6899 0.3010 0.3010 0.0010 0.0355 0.3983 0.3983 0.5811 0.5811 0.6222
0.6103 0.6103 0.5422 0.5422 0.2325 0.4757 0.4757 0.4738 0.4487 0.3453
0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.70248316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73233392
PAW double counting = 8256.40315980 -8308.22566521
entropy T*S EENTRO = 0.00828485
eigenvalues EBANDS = -1256.84413576
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.85954218 eV
energy without entropy = -200.86782703 energy(sigma->0) = -200.86230379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1431846E-01 (-0.1478491E-02)
number of electron 97.9999989 magnetization 2.3833605
augmentation part 10.3760063 magnetization 0.4859427
Broyden mixing:
rms(total) = 0.16745E+00 rms(broyden)= 0.16745E+00
rms(prec ) = 0.17161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
6.2745 6.2745 3.6614 2.8362 1.7104 1.7104 1.8244 1.8244 1.8320 1.2705
1.2705 1.1017 1.0156 1.0156 0.8235 0.8235 0.7416 0.7416 0.3623 0.3623
0.0919 0.1910 0.1910 0.0010 0.0395 0.3772 0.3772 0.5992 0.5992 0.5129
0.5129 0.6298 0.5527 0.5527 0.2428 0.5578 0.4732 0.4732 0.4806 0.3648
0.3648 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.73967062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73540936
PAW double counting = 8258.30616572 -8310.12513140
entropy T*S EENTRO = 0.00941988
eigenvalues EBANDS = -1256.82901695
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.87386064 eV
energy without entropy = -200.88328051 energy(sigma->0) = -200.87700060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.2703393E-02 (-0.4489271E-04)
number of electron 97.9999989 magnetization 2.3607067
augmentation part 10.3758534 magnetization 0.4634821
Broyden mixing:
rms(total) = 0.16760E+00 rms(broyden)= 0.16760E+00
rms(prec ) = 0.17186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
6.3960 6.3960 3.6745 2.8485 1.7119 1.7119 1.8426 1.8426 1.7636 1.2716
1.2716 1.1069 1.1069 1.0094 0.8163 0.8163 0.7406 0.7406 0.0904 0.2024
0.2024 0.3875 0.3875 0.0010 0.0365 0.6013 0.6013 0.3557 0.3557 0.6428
0.5336 0.5336 0.5327 0.5327 0.5409 0.5409 0.2323 0.4273 0.4273 0.4453
0.4453 0.2934 0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.74781999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.73761645
PAW double counting = 8258.59730459 -8310.41543409
entropy T*S EENTRO = 0.00936096
eigenvalues EBANDS = -1256.82114854
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.87115724 eV
energy without entropy = -200.88051820 energy(sigma->0) = -200.87427756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.3631677E+00 (-0.2899891E+00)
number of electron 97.9999989 magnetization 2.3970321
augmentation part 10.3765247 magnetization 0.5090011
Broyden mixing:
rms(total) = 0.17009E+00 rms(broyden)= 0.17009E+00
rms(prec ) = 0.17676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
6.4668 6.4668 3.6672 2.8611 1.7082 1.7082 1.8384 1.8384 1.7539 1.2696
1.2696 1.1122 1.1122 1.0104 0.8263 0.8263 0.7366 0.7366 0.2768 0.2768
0.0956 0.0490 0.3262 0.3262 0.0010 0.0306 0.3978 0.3978 0.5990 0.5990
0.6392 0.5353 0.5353 0.5339 0.5339 0.5424 0.5424 0.4662 0.4662 0.4207
0.4207 0.2331 0.2928 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.77223806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.72818580
PAW double counting = 8259.48777376 -8311.29096787
entropy T*S EENTRO = 0.00583804
eigenvalues EBANDS = -1256.43554456
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.50798952 eV
energy without entropy = -200.51382757 energy(sigma->0) = -200.50993554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 362
total energy-change (2. order) :-0.2946518E+00 (-0.1231119E+00)
number of electron 97.9999989 magnetization 2.3497898
augmentation part 10.3763348 magnetization 0.4597109
Broyden mixing:
rms(total) = 0.17927E+00 rms(broyden)= 0.17927E+00
rms(prec ) = 0.18340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
5.3128 5.3128 3.2353 1.7234 1.7234 1.6301 1.6301 1.3074 1.3074 1.1018
1.1018 0.6752 0.6752 0.8882 0.8882 0.4226 0.4226 0.1077 0.0742 0.7680
0.0010 0.0248 0.7075 0.5520 0.5520 0.2748 0.2748 0.4040 0.4040 0.2051
0.5889 0.5889 0.4387 0.4387 0.5500 0.5500 0.3032 0.5182 0.4553 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11092.92872943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.77256286
PAW double counting = 8255.95521817 -8307.78205425
entropy T*S EENTRO = 0.00703139
eigenvalues EBANDS = -1256.59563348
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.80264137 eV
energy without entropy = -200.80967275 energy(sigma->0) = -200.80498516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1006428E-01 (-0.6789589E-03)
number of electron 97.9999989 magnetization 2.3215455
augmentation part 10.3771302 magnetization 0.4284949
Broyden mixing:
rms(total) = 0.16853E+00 rms(broyden)= 0.16853E+00
rms(prec ) = 0.17220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
4.8570 4.8570 3.3047 1.8119 1.8119 1.5588 1.5588 1.3821 1.3821 1.0926
1.0926 0.6961 0.6961 0.5379 0.5379 0.9439 0.9439 0.2302 0.7957 0.1043
0.2139 0.2139 0.0010 0.0277 0.3940 0.3940 0.5609 0.5609 0.6091 0.6091
0.5637 0.5637 0.5581 0.5581 0.4066 0.4066 0.4646 0.4646 0.2255 0.2815
0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11093.05412935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.76098421
PAW double counting = 8254.93864513 -8306.76162954
entropy T*S EENTRO = 0.00806811
eigenvalues EBANDS = -1256.47360759
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.81270565 eV
energy without entropy = -200.82077376 energy(sigma->0) = -200.81539502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.3902875E-01 (-0.1129407E-02)
number of electron 97.9999989 magnetization 2.3846928
augmentation part 10.3778398 magnetization 0.4917072
Broyden mixing:
rms(total) = 0.16577E+00 rms(broyden)= 0.16577E+00
rms(prec ) = 0.16909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
4.6051 3.0812 3.0812 3.3040 1.7505 1.7505 1.5649 1.5649 1.5036 1.5036
1.0471 1.0471 0.7281 0.7281 0.9397 0.9397 0.3516 0.3516 0.1001 0.8098
0.0011 0.0400 0.0400 0.3940 0.3940 0.5772 0.5772 0.1578 0.3926 0.3926
0.5605 0.5605 0.6093 0.6093 0.5604 0.5604 0.4753 0.4753 0.2737 0.2737
0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11093.42720746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.79284785
PAW double counting = 8250.64045314 -8302.47353857
entropy T*S EENTRO = 0.00801784
eigenvalues EBANDS = -1256.08321308
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.77367690 eV
energy without entropy = -200.78169474 energy(sigma->0) = -200.77634951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.2146932E+00 (-0.7511906E-02)
number of electron 97.9999989 magnetization 2.4161060
augmentation part 10.3776810 magnetization 0.5288565
Broyden mixing:
rms(total) = 0.19238E+00 rms(broyden)= 0.19238E+00
rms(prec ) = 0.19663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
9.6744 4.0430 4.0430 3.4060 1.5204 1.5204 1.7137 1.7137 1.4893 1.4893
0.7830 0.7830 1.0140 0.9393 0.9393 0.9473 0.9473 0.3373 0.3373 0.0929
0.0172 0.0010 0.0253 0.4278 0.4278 0.5245 0.5245 0.6314 0.6314 0.6084
0.6084 0.5841 0.5841 0.5426 0.5426 0.4402 0.4402 0.2247 0.2247 0.3851
0.3851 0.4164 0.4164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11093.83646056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.94015933
PAW double counting = 8243.25193136 -8295.09526251
entropy T*S EENTRO = 0.00599074
eigenvalues EBANDS = -1255.59430539
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.55898366 eV
energy without entropy = -200.56497440 energy(sigma->0) = -200.56098057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.3062005E+03 (-0.2841023E+03)
number of electron 97.9999961 magnetization 2.4363405
augmentation part 9.4787840 magnetization 1.7392493
Broyden mixing:
rms(total) = 0.84681E+01 rms(broyden)= 0.81970E+01
rms(prec ) = 0.92580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
7.0371 4.2995 4.2995 3.3045 1.4224 1.4224 1.8851 1.8851 1.4876 1.4876
0.8191 0.8191 0.3871 0.3871 1.0403 0.9166 0.9166 0.9385 0.9385 0.0941
0.0084 0.0023 0.0010 0.0295 0.4068 0.4068 0.7099 0.6100 0.6100 0.5868
0.5868 0.5020 0.5020 0.5458 0.5458 0.4505 0.4505 0.2334 0.2334 0.3644
0.3644 0.5401 0.3966 0.4540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.10786487
Ewald energy TEWEN = 6952.93118578
-Hartree energ DENC = -11094.01766143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.04568838
PAW double counting = 8242.49035619 -8293.31113149
entropy T*S EENTRO = -0.05719943
eigenvalues EBANDS = -1562.67845078
atomic energy EATOM = 4884.72991273
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.75943518 eV
energy without entropy = -506.70223575 energy(sigma->0) = -506.74036870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------